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(1S,2R,4'S,5R,6R,7R,10S,11S,14R)-11-(furan-3-yl)-4'-hydroxy-2,10-dimethyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]spiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 52c169b6-20a9-4af6-8ae0-a641fbd4e47b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name (1S,2R,4'S,5R,6R,7R,10S,11S,14R)-11-(furan-3-yl)-4'-hydroxy-2,10-dimethyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]spiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione
SMILES (Canonical) CC12CCC3C(C14C(O4)C(=O)OC2C5=COC=C5)(C(=O)CC(C36COC(=O)CC6O)C(C)(C)OC7C(C(C(C(O7)CO)O)O)O)C
SMILES (Isomeric) C[C@@]12CC[C@H]3[C@]([C@]14[C@@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
InChI InChI=1S/C32H42O14/c1-28(2,46-27-23(39)22(38)21(37)15(11-33)43-27)17-9-18(34)30(4)16(31(17)13-42-20(36)10-19(31)35)5-7-29(3)24(14-6-8-41-12-14)44-26(40)25-32(29,30)45-25/h6,8,12,15-17,19,21-25,27,33,35,37-39H,5,7,9-11,13H2,1-4H3/t15-,16+,17+,19+,21-,22+,23-,24+,25+,27+,29+,30+,31-,32+/m1/s1
InChI Key XXFBIXAPEIVYDP-VHWUBIICSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O14
Molecular Weight 650.70 g/mol
Exact Mass 650.25745601 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.08
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,4'S,5R,6R,7R,10S,11S,14R)-11-(furan-3-yl)-4'-hydroxy-2,10-dimethyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]spiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7467 74.67%
Caco-2 - 0.8707 87.07%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7458 74.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7188 71.88%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7287 72.87%
BSEP inhibitior + 0.7953 79.53%
P-glycoprotein inhibitior + 0.6942 69.42%
P-glycoprotein substrate + 0.5630 56.30%
CYP3A4 substrate + 0.7128 71.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8664 86.64%
CYP3A4 inhibition + 0.5785 57.85%
CYP2C9 inhibition - 0.7534 75.34%
CYP2C19 inhibition - 0.8120 81.20%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.8813 88.13%
CYP2C8 inhibition + 0.7112 71.12%
CYP inhibitory promiscuity - 0.9470 94.70%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6324 63.24%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.7250 72.50%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6715 67.15%
Human Ether-a-go-go-Related Gene inhibition + 0.7735 77.35%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.9024 90.24%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5303 53.03%
Acute Oral Toxicity (c) I 0.5696 56.96%
Estrogen receptor binding + 0.7958 79.58%
Androgen receptor binding + 0.8124 81.24%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7187 71.87%
Aromatase binding + 0.7008 70.08%
PPAR gamma + 0.7297 72.97%
Honey bee toxicity - 0.7538 75.38%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9696 96.96%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 96.38% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.13% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.67% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.53% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.23% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.26% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.83% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.80% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.88% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 87.95% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.72% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.83% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.25% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.81% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.65% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.25% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.85% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 81.39% 94.73%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.81% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.30% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 163024966
LOTUS LTS0275639
wikiData Q105343995